1-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]-2-(methylamino)ethanone

C13H18FNO3 — CID 117391080

IUPAC1-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]-2-(methylamino)ethanone
SMILESCNCC(=O)c1cc(OC)c(OC)cc1C(C)F
InChIInChI=1S/C13H18FNO3/c1-8(14)9-5-12(17-3)13(18-4)6-10(9)11(16)7-15-2/h5-6,8,15H,7H2,1-4H3
InChIKeyUXYRQNQQVXURKM-UHFFFAOYSA-N
MW255.29 g/mol
LogP2.14
Rot. Bonds6

About 1-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]-2-(methylamino)ethanone

1-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]-2-(methylamino)ethanone (PubChem CID 117391080) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is 1-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]-2-(methylamino)ethanone
PubChem CID117391080
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name1-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]-2-(methylamino)ethanone
SMILESCNCC(=O)c1cc(OC)c(OC)cc1C(C)F
InChIInChI=1S/C13H18FNO3/c1-8(14)9-5-12(17-3)13(18-4)6-10(9)11(16)7-15-2/h5-6,8,15H,7H2,1-4H3
InChIKeyUXYRQNQQVXURKM-UHFFFAOYSA-N
XLogP2.14
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(difluoromethyl)-2-methoxyphenyl]-2-(methylamino)ethanone
CID 117330012
1-(2-bromo-4,5-dimethoxyphenyl)-2-(methylamino)ethanone
CID 117464837
1-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]-2-(methylamino)ethanone
CID 117435412
1-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)-2-(methylamino)ethanone
CID 117432206
2-amino-1-[2-(difluoromethyl)-4,5-dimethoxyphenyl]ethanone
CID 117364277
1-(2-hydroxy-3-methoxy-5-propan-2-ylphenyl)-2-(methylamino)ethanone
CID 117347105
1-[4-(2-fluoropropan-2-yl)-2,5-dimethoxyphenyl]-2-(methylamino)ethanone
CID 117426481
1-(2,3-dimethoxy-5-propan-2-ylphenyl)-2-(methylamino)ethanone
CID 117381796
1-[2-(difluoromethyl)-6-methoxyphenyl]-2-(methylamino)ethanone
CID 117330007
1-(4-bromo-5-methoxy-2-methylphenyl)-2-(methylamino)ethanone
CID 84809522
1-[3-(difluoromethyl)-5-fluoro-2-methoxyphenyl]-2-(methylamino)ethanone
CID 117369600
2-(1-fluoroethyl)-4,5-dimethoxyphenol
CID 84669374

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]-2-(methylamino)ethanone?
The IUPAC name of 1-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]-2-(methylamino)ethanone (CID 117391080) is 1-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]-2-(methylamino)ethanone.
What is the SMILES notation for 1-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]-2-(methylamino)ethanone?
The canonical SMILES for 1-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]-2-(methylamino)ethanone is CNCC(=O)c1cc(OC)c(OC)cc1C(C)F.
What is the InChIKey of 1-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]-2-(methylamino)ethanone?
The InChIKey is UXYRQNQQVXURKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-8(14)9-5-12(17-3)13(18-4)6-10(9)11(16)7-15-2/h5-6,8,15H,7H2,1-4H3.
What are the key properties of 1-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]-2-(methylamino)ethanone?
1-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]-2-(methylamino)ethanone has a molecular weight of 255.29 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]-2-(methylamino)ethanone is sourced from PubChem (CID 117391080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).